Dynamical Effects in Heterogeneous Catalytic Reactions

多相催化反应中的动力学效应

基本信息

批准号：
0910828
负责人：
Hua Guo
金额：
$ 39.23万
依托单位：
University of New Mexico
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2009
资助国家：
美国
起止时间：
2009-09-01 至 2014-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0910828&HistoricalAwards=false
关键词：
Dynamical Effects Heterogeneous Catalytic Reactions

项目摘要

Hua Guo of the University of New Mexico is supported by an award from the Theoretical and Computational Chemistry program to study fundamental issues related to the dynamics and mechanisms of reactions relevant to heterogeneous catalysis. Using theoretical and computational methods, Guo and his research group are elucidating experimentally observed mode- and bond-specificity in an important benchmark system for molecule-surface interactions, namely the dissociative chemisorption of methane on metal surfaces. The research requires the determination of the Born-Oppenheimer potential energy surface for the reaction using density functional theory, followed by multidimensional quantum dynamics calculations. These studies represent a systematic and comprehensive approach to fundamental surface reaction dynamics and are shedding much needed light on energy flow, activation mechanism, and the origin of the mode- and bond-selectivity. Heterogeneous catalysis represents an important pillar in a modern chemical industry because of its role in the production of various chemicals ranging from fertilizers to plastics. It is also essential in many other vital areas such as environmental protection (e.g., catalytic converters in automobiles) and future energy technology (e.g., hydrogen fuel). Insights gained in these studies suggest future strategies to improve catalytic efficiency. In addition, these high-level theories offer benchmarks for more approximate dynamic models and stimulate theoretical studies of other surface reactions.

新墨西哥大学的郭华获得理论和计算化学项目奖项的支持，研究与多相催化相关的反应动力学和机制相关的基本问题。郭和他的研究小组利用理论和计算方法，阐明了分子-表面相互作用的一个重要基准系统中实验观察到的模式和键特异性，即甲烷在金属表面上的解离化学吸附。该研究需要使用密度泛函理论确定反应的玻恩-奥本海默势能面，然后进行多维量子动力学计算。这些研究代表了基本表面反应动力学的系统和全面的方法，并为能量流、活化机制以及模式和键选择性的起源提供了急需的线索。多相催化因其在从化肥到塑料等各种化学品的生产中的作用而成为现代化学工业的重要支柱。它在许多其他重要领域也至关重要，例如环境保护（例如汽车中的催化转换器）和未来能源技术（例如氢燃料）。这些研究中获得的见解提出了提高催化效率的未来策略。此外，这些高级理论为更近似的动态模型提供了基准，并刺激了其他表面反应的理论研究。